Structure and energies of CH2X+ (X = NH2, PH2, OH, SH, F and Cl) cations and their protonated CH2XH2+ and CH3X2+ dications

Structures and energies of CH2X+ (X=NH2, PH2, OH, SH, F and CI) cations and their protonated CH2XH2+ and CH3X2+ dications [Chemistry in Superacids. Pa rt 32. For Part 31, see: G. Rasul, G.K.S. Prakash, G.A. Olah, Proc. Natl. A cad. Sci. 94 (1997) 11 159] were calculated using ab initio molecular orbit al theory. These data are compared with the experimental gas phase data. Ba sed on calculated energy, thermodynamic and kinetic stabilities of the dica tions are discussed. Proton affinities and NMR chemical shifts of some of t hese ions were also calculated. The possible role of the CH2XH2+ dications in superacidic media is discussed. (C) 1999 Elsevier Science B.V. All right s reserved.